[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

C18H6F14O4 — CID 91745994

IUPAC[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H6F14O4/c19-13(20,15(23,24)17(27,28)29)11(33)35-8-5-7-3-1-2-4-9(7)10(6-8)36-12(34)14(21,22)16(25,26)18(30,31)32/h1-6H
InChIKeyAAROEXLQESRVAK-UHFFFAOYSA-N
MW552.21 g/mol
LogP6.32
Rot. Bonds6

About [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91745994) has the molecular formula C18H6F14O4 and a molecular weight of 552.21 g/mol. Its IUPAC name is [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91745994
Molecular FormulaC18H6F14O4
Molecular Weight552.21 g/mol
Exact Mass552.00
IUPAC Name[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H6F14O4/c19-13(20,15(23,24)17(27,28)29)11(33)35-8-5-7-3-1-2-4-9(7)10(6-8)36-12(34)14(21,22)16(25,26)18(30,31)32/h1-6H
InChIKeyAAROEXLQESRVAK-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.21
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91695236
(4-methoxynaphthalen-2-yl) (2S)-2,5-diamino-2-methylpentanoate;2,2,2-trifluoroacetic acid
CID 158277628
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71672411
(2-oxochromen-4-yl) 2,2,3,3,3-pentafluoropropanoate
CID 91739886
[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate
CID 91710385
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
[2,3-bis(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710602
2,2,3,3,4,4,4-heptafluoro-1-(2-methoxynaphthalen-1-yl)butan-1-one
CID 146007268
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
[tert-butyl(dimethyl)silyl] 2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91744562

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91745994) is [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(Oc1cc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is AAROEXLQESRVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F14O4/c19-13(20,15(23,24)17(27,28)29)11(33)35-8-5-7-3-1-2-4-9(7)10(6-8)36-12(34)14(21,22)16(25,26)18(30,31)32/h1-6H.
What are the key properties of [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 552.21 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91745994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).